4',7',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]

• ChemBase编号: 189129
• 分子式: C17H25N
• 平均质量: 243.3871
• 单一同位素质量: 243.19869981
• SMILES: c12NC3(CC(c1ccc(c2C)C)C)CCCCC3
• Canonical SMILES: CC1CC2(CCCCC2)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C17H25N/c1-12-7-8-15-13(2)11-17(9-5-4-6-10-17)18-16(15)14(12)3/h7-8,13,18H,4-6,9-11H2,1-3H3
• InChIKey: DJMPXOKQNRUHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4',7',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]
• IUPAC传统名: 4',7',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]

登记号

• PubChem SID: 164245039
• PubChem CID: 3830112

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.884316
• LogD (pH = 7.4): 4.966231
• Log P: 4.9673824
• 摩尔折射率: 79.6972 cm^3
• 极化性: 30.081816 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds